4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine

C12H18N4S — CID 68620526

IUPAC4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine
SMILESc1ncc2c(n1)CCN(N1CCSCC1)CC2
InChIInChI=1S/C12H18N4S/c1-3-15(16-5-7-17-8-6-16)4-2-12-11(1)9-13-10-14-12/h9-10H,1-8H2
InChIKeyNPBTVSXXNKSLJS-UHFFFAOYSA-N
MW250.37 g/mol
LogP0.84
Rot. Bonds1

About 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine

4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine (PubChem CID 68620526) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine.

Molecular Properties

Compound Name4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine
PubChem CID68620526
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine
SMILESc1ncc2c(n1)CCN(N1CCSCC1)CC2
InChIInChI=1S/C12H18N4S/c1-3-15(16-5-7-17-8-6-16)4-2-12-11(1)9-13-10-14-12/h9-10H,1-8H2
InChIKeyNPBTVSXXNKSLJS-UHFFFAOYSA-N
XLogP0.84
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine?
The IUPAC name of 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine (CID 68620526) is 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine.
What is the SMILES notation for 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine?
The canonical SMILES for 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine is c1ncc2c(n1)CCN(N1CCSCC1)CC2.
What is the InChIKey of 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine?
The InChIKey is NPBTVSXXNKSLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-3-15(16-5-7-17-8-6-16)4-2-12-11(1)9-13-10-14-12/h9-10H,1-8H2.
What are the key properties of 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine?
4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine has a molecular weight of 250.37 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine is sourced from PubChem (CID 68620526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).